5,7-dibromo-1H-indole

• ChemBase ID: 142477
• Molecular Formular: C8H5Br2N
• Molecular Mass: 274.94
• Monoisotopic Mass: 272.87887317
• SMILES: c1c[nH]c2c1cc(cc2Br)Br
• Canonical SMILES: Brc1cc(Br)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5Br2N/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H
• InChIKey: JBAQNCIQGHTHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dibromo-1H-indole
• IUPAC Traditional name: 5,7-dibromo-1H-indole
• Synonyms: 5,7-Dibromo-1H-indole; 5,7-Dibromoindole; 5,7-二溴-1H-吲哚; 5,7-二溴吲哚

Database IDs

• CAS Number: 36132-08-8
• MDL Number: MFCD03090642
• PubChem SID: 162236706
• PubChem CID: 623771

CALCULATED PROPERTIES

• Acid pKa: 15.433347
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.609513
• LogD (pH = 7.4): 3.609513
• Log P: 3.609513
• Molar Refractivity: 52.3901 cm^3
• Polarizability: 21.165365 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H5Br2N

DETAILS

Sigma Aldrich - 708798

Packaging
1 g in glass bottle